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BDBM28762 (2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylbutanoic acid::LT160 (ureidofibrate derivative), (R)-1

SMILES: CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1

InChI Key: InChIKey=QPKIEBNVIOELIR-XUESUEPENA-N

Data: 2 KI  2 Kd  3 EC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 28762   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM28762
PNG
((2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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PubMed
88n/an/an/an/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from N-terminal His-tagged human PPARgamma ligand binding domain expressed in Escherichia coli BL21 DE3 cells by sc...


J Med Chem 55: 37-54 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM28762
PNG
((2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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PubMed
88 -9.52n/an/an/an/an/a7.522



Consiglio Nazionale delle Ricerche



Assay Description
The scintillation proximity assay was performed in 96-well plates containing polylysine-coated yttrium silicate beads, His-PPARgamma-LBD, and [3H]ros...


J Biol Chem 282: 17314-24 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM28762
PNG
((2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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PubMed
n/an/an/an/a 3n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM28762
PNG
((2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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n/an/an/a 270n/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry


J Med Chem 55: 37-54 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM28762
PNG
((2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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n/an/an/a 685 73.3n/an/a7.537



Consiglio Nazionale delle Ricerche



Assay Description
Kd values were obtained by incubating His-PPARgamma-LBD with biotinylated peptide, europium-labeled anti-histidine antibody, and allophycocyanin-labe...


J Biol Chem 282: 17314-24 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM28762
PNG
((2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
PDB
MMDB

NCI pathway
Reactome pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
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MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/an/an/a 70n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)